Related papers: Molecular static simulation of edge dislocation co…
We develop analytic approximations to the density evolution of prestellar cores, based on the results of hydrodynamical simulations. We use these approximations as input for a time-dependent gas-grain chemical code to investigate the…
The interactions between dislocations and interface/grain boundaries, including dislocation absorption, transmission, and reflection, have garnered significant attention from the research community for their impact on the mechanical…
We study numerically the energetics and atomic mechanisms of misfit dislocation nucleation and stress relaxation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Relaxation processes from…
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing methods. Many important structures are thus missing in the…
We consider the inverse problem of determining an elastic dislocation that models a seismic fault in the quasi-static regime of aseismic, creeping faults, from displacement measurements made at the surface of Earth. We derive both a…
Body-centred cubic (BCC) transition metals tend to be brittle at low temperatures, posing significant challenges in processing and major concerns for damage tolerance. The brittleness is largely dictated by the screw dislocation core; the…
In recent years, the behavior of dislocations in random solid solutions has received renewed interest, and several models have been discussed where random alloys are treated as effective media containing random distributions of dilatation…
Slip transmission across $\alpha-\beta$ interfaces is of great significance in understanding the strength of $\alpha-\beta$ Ti alloys for aerospace applications. Molecular statics (MS) and molecular dynamics (MD) simulations were conducted…
The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the…
The population of dislocation defects in a crystalline material strongly influences its properties, so the ability to analyse this population in experimental samples is of great utility. As a complement to direct counting in the…
Integral expressions are determined for the elastic displacement and stress fields due to stationary or moving dislocation loops in finite samples. These general expressions are valid for anisotropic media as well. Specifically for the…
We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of grain boundary phase transitions in [100] symmetric tilt…
Single crystal elastic constants of bcc iron and bct FeC and FeN alloys, martensites, have been evaluated by ab initio calculations based on the density functional theory. The energy of a strained crystal has been computed using the…
Dislocations, line defects in crystalline materials, play an essential role in the mechanical[1,2], electrical[3], optical[4], thermal[5], and phase transition[6] properties of these materials. Dislocation motion, an important mechanism…
Elastic scattering of a twisted (Bessel) electron beam by CO$_2$ molecules is studied theoretically at high energies. The molecule's structure is optimized using coupled cluster theory and density functional theory with…
A computational approach has been developed for the analysis of the properties of 3D dislocation substructures generated by the vector density continuum dislocation dynamics (CDD), within the framework of crystal plasticity. In the CDD…
Although continuum theory has been widely used to describe the long-range elastic behavior of dislocations, it is limited in its ability to describe mechanical behaviors that occur near dislocation cores. This limit of the continuum theory…
Atomic level defects such as dislocations play key roles in determining the macroscopic properties of crystalline materials. Their effects are important and wide-reaching, and range from increased chemical reactivity to enhanced mechanical…
The structure and function of biological molecules are strongly influenced by the water and dissolved ions that surround them. This aqueous solution (solvent) exerts significant electrostatic forces in response to the biomolecule's…
Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…